2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

C18H14ClFO2S — CID 118708918

IUPAC2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(F)cc1Cl
InChIInChI=1S/C18H14ClFO2S/c19-14-10-13(20)6-7-17(14)23-18-15(21)8-12(9-16(18)22)11-4-2-1-3-5-11/h1-7,10,12,21H,8-9H2
InChIKeyYRUVWBUJPAPABH-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.49
Rot. Bonds3

About 2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 118708918) has the molecular formula C18H14ClFO2S and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID118708918
Molecular FormulaC18H14ClFO2S
Molecular Weight348.83 g/mol
Exact Mass348.04
IUPAC Name2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(F)cc1Cl
InChIInChI=1S/C18H14ClFO2S/c19-14-10-13(20)6-7-17(14)23-18-15(21)8-12(9-16(18)22)11-4-2-1-3-5-11/h1-7,10,12,21H,8-9H2
InChIKeyYRUVWBUJPAPABH-UHFFFAOYSA-N
XLogP5.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 118708918) is 2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is YRUVWBUJPAPABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFO2S/c19-14-10-13(20)6-7-17(14)23-18-15(21)8-12(9-16(18)22)11-4-2-1-3-5-11/h1-7,10,12,21H,8-9H2.
What are the key properties of 2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 348.83 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).